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CHEMDIV-ZINC06936578

 MMsINC code: MMs01064844
Type: Neutral
Formula: C19H28N6O
SMILES:   O=C(NC(C)C)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C19H28N6O/c1-13(2)22-19(26)14-7-10-24(11-8-14)17-16-18(21-12-20-17)25-9-5-3-4-6-15(25)23-16/h12-14H,3-11H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -3.36147  SlogP: 2.56007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283892  Sterimol/B1: 2.35533  Sterimol/B2: 2.88644  Sterimol/B3: 3.35573
  Sterimol/B4: 8.72625  Sterimol/L: 18.6966 
 
 Surface and Volume Properties
  Accessible surface: 633.428  Positive charged surface: 512.409  Negative charged surface: 121.019  Volume: 353.625
  Hydrophobic surface: 481.186  Hydrophilic surface: 152.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.